Geometry & MOs

Info

ID:

46638

PubChem CID:

10525847

Reduced:

F3O4C22H29 (1)

Stoich.:

A3B4C22D29 (1)

Weight, g/mol:

414.225368

ΔHf, kcal/mol:

-311.81

Dipole, Da:

3.0

IP(EA), eV:

 -9.68(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,6R,8S,8aR)-6-hydroxy-3,8-dimethyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

Drug info:

PubChemData

Smile

CC[C@@H](/C(=C/C(=C)C[C@H](C)COC(=O)[C@](C1=CC=CC=C1)(C(F)(F)F)OC)/C)O

DOS

IR

Vibrations